[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate

C23H18N2O7 — CID 2405975

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C23H18N2O7/c1-31-20-12-11-16(25(29)30)13-19(20)24-21(26)14-32-23(28)18-10-6-5-9-17(18)22(27)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,24,26)
InChIKeyQJYDBNXXYFAYGJ-UHFFFAOYSA-N
MW434.40 g/mol
LogP3.63
Rot. Bonds8

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate (PubChem CID 2405975) has the molecular formula C23H18N2O7 and a molecular weight of 434.40 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
PubChem CID2405975
Molecular FormulaC23H18N2O7
Molecular Weight434.40 g/mol
Exact Mass434.11
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C23H18N2O7/c1-31-20-12-11-16(25(29)30)13-19(20)24-21(26)14-32-23(28)18-10-6-5-9-17(18)22(27)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,24,26)
InChIKeyQJYDBNXXYFAYGJ-UHFFFAOYSA-N
XLogP3.63
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-5-nitrophenyl)-4-phenyltetrahydro-2H-pyran-4-carboxamide
CID 1260384
N-(4-methoxy-3-nitrophenyl)-3,5-dimethylbenzamide
CID 2208981
2-{[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)amino]carbonyl}benzenecarboxylic acid
CID 3380263
N-(2-methoxy-5-nitrophenyl)-3-phenylpropanamide
CID 674958
4-[4-Acetylamino-2-(3-nitro-benzoylamino)-phenoxy]-phthalic acid
CID 9869712
N-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)acetamide
CID 891067
N-(2-methoxy-5-nitrophenyl)-3,3-diphenylpropanamide
CID 1362633
2-[4-(4-Nitrophenoxy)phenyl]-2-oxoethyl 4-[(3,4-dimethylphenyl)amino]-4-oxobutanoate
CID 1616139
2-({5-Nitro-2-methoxyanilino}carbonyl)cyclohexanecarboxylic acid
CID 2884820
N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 2932400
N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 2939314
2-Oxo-1,2-diphenylethyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 3974418

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate (CID 2405975) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate?
The InChIKey is QJYDBNXXYFAYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O7/c1-31-20-12-11-16(25(29)30)13-19(20)24-21(26)14-32-23(28)18-10-6-5-9-17(18)22(27)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,24,26).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate has a molecular weight of 434.40 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate is sourced from PubChem (CID 2405975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).